Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer Marc Pavese, Soonmin Jang, Gregory A. Voth * Department of Chemistry, Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 S. 1400 E. RM 2020, Salt Lake City, UT 84112-0850, USA Received 1 September 1999; accepted 27 October 1999 Abstract The numerical implementation of the centroid molecular dynamics (CMD) quantum sim- ulation method for condensed matter systems is described in detail. Speci®c attention is given to various algorithms for CMD integration, as well as to its implementation on parallel computer architectures. Representative applications are also described. Ó 2000 Elsevier Science B.V. All rights reserved. Keywords: Quantum dynamics; Molecular dynamics; Path integrals 1. Introduction One of the most common images in chemistry, even down to the introductory level, is that of a molecule made up of ``point'' nuclei surrounded by a smeared out ``cloud'' of quantum electrons [1]. The electron cloud is responsible for chemical bonding, intermolecular forces, etc. Historically, much of the eort in quantum chemistry has been directed towards calculating the properties of this electron cloud. A wealth of useful information, relative stabilities of dierent molecules, polarizabilities, and bond strengths, for example, can in fact be inferred from the electronic structure alone. To end there, however, ignores the fact that the nuclei themselves are quantum objects, and are not in reality point particles at all. The Born±Oppenheimer www.elsevier.com/locate/parco Parallel Computing 26 (2000) 1025±1041 * Corresponding author. Tel.: +1-801-581-7272; fax: +1-801-581-4353. E-mail address: voth@chemistry.chem.utah.edu (G.A. Voth). 0167-8191/00/$ - see front matter Ó 2000 Elsevier Science B.V. All rights reserved. PII: S 0 1 6 7 - 8 1 9 1 ( 0 0 ) 0 0 0 2 5 - 9